4-methyl-2-(trifluoromethyl)thiane 1-oxide

C7H11F3OS — CID 123987941

IUPAC4-methyl-2-(trifluoromethyl)thiane 1-oxide
SMILESCC1CCS(=O)C(C(F)(F)F)C1
InChIInChI=1S/C7H11F3OS/c1-5-2-3-12(11)6(4-5)7(8,9)10/h5-6H,2-4H2,1H3
InChIKeyVXBLUPMZBJPKIG-UHFFFAOYSA-N
MW200.22 g/mol
LogP2.10
Rot. Bonds

About 4-methyl-2-(trifluoromethyl)thiane 1-oxide

4-methyl-2-(trifluoromethyl)thiane 1-oxide (PubChem CID 123987941) has the molecular formula C7H11F3OS and a molecular weight of 200.22 g/mol. Its IUPAC name is 4-methyl-2-(trifluoromethyl)thiane 1-oxide.

Molecular Properties

Compound Name4-methyl-2-(trifluoromethyl)thiane 1-oxide
PubChem CID123987941
Molecular FormulaC7H11F3OS
Molecular Weight200.22 g/mol
Exact Mass200.05
IUPAC Name4-methyl-2-(trifluoromethyl)thiane 1-oxide
SMILESCC1CCS(=O)C(C(F)(F)F)C1
InChIInChI=1S/C7H11F3OS/c1-5-2-3-12(11)6(4-5)7(8,9)10/h5-6H,2-4H2,1H3
InChIKeyVXBLUPMZBJPKIG-UHFFFAOYSA-N
XLogP2.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,4-Dimethylthiane 1-oxide
CID 130381780
3-Ethyl-4,4-difluorothiane
CID 59202188
4-Methyl-2-(trifluoromethyl)thiane 1,1-dioxide
CID 123696154
4-Methyl-2-(trifluoromethyl)thiane
CID 123809239
(2R,3S)-2-ethyl-4,4-difluoro-3-methylthiolane 1-oxide
CID 134352284
3-Ethyl-5-fluorothiane 1,1-dioxide
CID 140071282
1-(Propan-2-ylsulfinylmethyl)-4-(trifluoromethyl)cyclohexane
CID 140478147
4-Methyl-2-(4,4,5,5,5-pentafluoropentylsulfinyl)hexane
CID 156417197
3-Fluoro-5-methylthiane 1-oxide
CID 167199741
(2S,3S)-2,3-dimethylthiane 1-oxide
CID 134881522
4-(3,3,3-Trifluoropropylsulfanylmethyl)thiane 1-oxide
CID 46836216
(3R)-3-(trifluoromethyl)thiane 1-oxide
CID 102249885

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(trifluoromethyl)thiane 1-oxide?
The IUPAC name of 4-methyl-2-(trifluoromethyl)thiane 1-oxide (CID 123987941) is 4-methyl-2-(trifluoromethyl)thiane 1-oxide.
What is the SMILES notation for 4-methyl-2-(trifluoromethyl)thiane 1-oxide?
The canonical SMILES for 4-methyl-2-(trifluoromethyl)thiane 1-oxide is CC1CCS(=O)C(C(F)(F)F)C1.
What is the InChIKey of 4-methyl-2-(trifluoromethyl)thiane 1-oxide?
The InChIKey is VXBLUPMZBJPKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3OS/c1-5-2-3-12(11)6(4-5)7(8,9)10/h5-6H,2-4H2,1H3.
What are the key properties of 4-methyl-2-(trifluoromethyl)thiane 1-oxide?
4-methyl-2-(trifluoromethyl)thiane 1-oxide has a molecular weight of 200.22 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(trifluoromethyl)thiane 1-oxide is sourced from PubChem (CID 123987941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).